1-(furan-2-ylmethyl)-4-[4-(3-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 749552
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: n1(c(nnc1SC)C1CCN(Cc2occc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: CSc1nnc(n1c1cccc(c1)OC)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H24N4O2S/c1-25-17-6-3-5-16(13-17)24-19(21-22-20(24)27-2)15-8-10-23(11-9-15)14-18-7-4-12-26-18/h3-7,12-13,15H,8-11,14H2,1-2H3
• InChIKey: VYGOYYCBHFHJHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-[4-(3-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-[4-(3-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2-furylmethyl)-4-[4-(3-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6262268
• LogD (pH = 7.4): 2.3990488
• Log P: 3.3251648
• 摩尔折射率: 120.0885 cm^3
• 极化性: 42.186535 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.4
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 4